N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H32N6O3S — CID 170393897

About N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393897) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393897
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(CCc3ccccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C28H32N6O3S/c1-20-8-7-9-21(2)27(20)25-16-26(31-28(30-25)32-38(35,36)24-17-29-33(3)19-24)37-23-13-15-34(18-23)14-12-22-10-5-4-6-11-22/h4-11,16-17,19,23H,12-15,18H2,1-3H3,(H,30,31,32)
• InChIKey: VTGUKTVUMFCKTK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393897) is N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CCN(CCc3ccccc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is VTGUKTVUMFCKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-20-8-7-9-21(2)27(20)25-16-26(31-28(30-25)32-38(35,36)24-17-29-33(3)19-24)37-23-13-15-34(18-23)14-12-22-10-5-4-6-11-22/h4-11,16-17,19,23H,12-15,18H2,1-3H3,(H,30,31,32).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 532.67 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).